Molecule card · MolClass #10813

666078

666078: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 666078HSP90 PPI Inhibition · compound_name
MolClass ID: 10813
InChIKey: JBQYOMAORVUETK-UHFFFAOYSA-N
Canonical SMILES: Nc4nc(CN1CCN(CC1)c2ccccn2)nc(Nc3ccc(cc3)Cl)n4
Standard InChI: InChI=1S/C19H21ClN8/c20-14-4-6-15(7-5-14)23-19-25-16(24-18(21)26-19)13-27-9-11-28(12-10-27)17-3-1-2-8-22-17/h1-8H,9-13H2,(H3,21,23,24,25,26)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)CN3CCN(c4ncccc4)CC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

2981336#10270
1259207#10535
666801#10788

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.877 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.619; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 666078